Jonathan Stolle, Nikolas Provatas
This paper studies solute segregation and its relationship to grain boundary energy in binary alloys. Grain boundaries are simulated using a binary alloy phase field crystal model that incorporates atomic elasto-plastic effects on diffusional time scales. Grain boundary energy versus misorientation data is semi-empirically fit to Read-Shockely theory in order to characterize its dependence on the average alloy concentration and undercooling below the solidus. The Gibbs Adsorption Theorem is then used to derive a semi-analytic function describing solute segregation to grain boundaries. Our results are in good agreement with direct simulations of the binary alloy PFC model. We also investigate how size mismatch between different species and their interaction strength affects segregation to the grain boundary. We interpret the implications of our simulations on the material properties related to interface segregation.
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http://arxiv.org/abs/1101.3464
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